Materials Data on Fe(MoS2)2 by Materials Project

Abstract

FeMo2S4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mo–S bond distances ranging from 2.37–2.58 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Mo–S bond distances ranging from 2.37–2.59 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.61 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.63 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–S bond distances ranging from 2.34–2.48 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–S bond distances ranging from 2.34–2.52 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms.